
 CHEMBL296782

111112  0  0  0  0  0  0  0  0999 V2000
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    8.1065    6.3065    3.0046 H   0  0  0  0  0
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    9.7698    6.8481    3.0479 H   0  0  0  0  0
    8.3572    4.3387    4.5051 H   0  0  0  0  0
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   12.3492    4.6252    5.7596 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL296782

>  <PubChem CID>
44290460

>  <Formula>
C38H55N9O9

>  <Molecular Weight>
781.912000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide

>  <XlogP>
0.3

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)C(C(=O)NC(C(C)C)C(=O)NCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(C)NC(=O)C(CC2=CC=C(C=C2)O)N

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)N

>  <InChI Std. ID>
InChI=1S/C38H55N9O9/c1-20(2)31(37(55)42-19-30(41)50)47-38(56)32(21(3)4)46-35(53)27(15-16-29(40)49)44-36(54)28(18-23-9-7-6-8-10-23)45-33(51)22(5)43-34(52)26(39)17-24-11-13-25(48)14-12-24/h6-14,20-22,26-28,31-32,48H,15-19,39H2,1-5H3,(H2,40,49)(H2,41,50)(H,42,55)(H,43,52)(H,44,54)(H,45,51)(H,46,53)(H,47,56)/t22-,26-,27-,28-,31-,32-/m0/s1

>  <InChI Key>
AYTWCJSQTGWMEQ-LJXGPVSSSA-N

